CID 3043912

56353-75-4

Structural Information

Molecular Formula
C17H20N2O5
SMILES
CCC(=O)OC1(C(=O)NC(=O)N(C1=O)CC)C(C)C2=CC=CC=C2
InChI
InChI=1S/C17H20N2O5/c1-4-13(20)24-17(11(3)12-9-7-6-8-10-12)14(21)18-16(23)19(5-2)15(17)22/h6-11H,4-5H2,1-3H3,(H,18,21,23)
InChIKey
AWTWJCAXOOZYJX-UHFFFAOYSA-N
Compound name
[1-ethyl-2,4,6-trioxo-5-(1-phenylethyl)-1,3-diazinan-5-yl] propanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

332.1372 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 333.14448 174.6
[M+Na]+ 355.12642 181.2
[M-H]- 331.12992 177.1
[M+NH4]+ 350.17102 186.8
[M+K]+ 371.10036 178.3
[M+H-H2O]+ 315.13446 166.7
[M+HCOO]- 377.13540 189.3
[M+CH3COO]- 391.15105 207.8
[M+Na-2H]- 353.11187 174.5
[M]+ 332.13665 174.8
[M]- 332.13775 174.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.